N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide

C15H21NO2S — CID 72920738

IUPACN-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide
SMILESCCSCCC(=O)NCC1COc2ccccc2C1
InChIInChI=1S/C15H21NO2S/c1-2-19-8-7-15(17)16-10-12-9-13-5-3-4-6-14(13)18-11-12/h3-6,12H,2,7-11H2,1H3,(H,16,17)
InChIKeyZKSSJVAQRUXXIV-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.50
Rot. Bonds6

About N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide (PubChem CID 72920738) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide
PubChem CID72920738
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide
SMILESCCSCCC(=O)NCC1COc2ccccc2C1
InChIInChI=1S/C15H21NO2S/c1-2-19-8-7-15(17)16-10-12-9-13-5-3-4-6-14(13)18-11-12/h3-6,12H,2,7-11H2,1H3,(H,16,17)
InChIKeyZKSSJVAQRUXXIV-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylurea
CID 47117479
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 55527335
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 72875290
N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 97114800
(2E,4E)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)hexa-2,4-dienamide
CID 47143635
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 51212154
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methylbenzamide
CID 51211932
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-naphthalen-2-ylacetamide
CID 51212134
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 51212011
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(3-methoxyquinoxalin-2-yl)propanamide
CID 97154007
1-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea
CID 98773131
2-(4-cyanophenyl)sulfanyl-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]acetamide
CID 95160669

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide (CID 72920738) is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide is CCSCCC(=O)NCC1COc2ccccc2C1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide?
The InChIKey is ZKSSJVAQRUXXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-19-8-7-15(17)16-10-12-9-13-5-3-4-6-14(13)18-11-12/h3-6,12H,2,7-11H2,1H3,(H,16,17).
What are the key properties of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide?
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide has a molecular weight of 279.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide is sourced from PubChem (CID 72920738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).